2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole

C105H84N14 — CID 160634326

IUPAC2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole
SMILESCc1cc(C#N)c2c(c1)c1ccccc1n2C.Cc1cc2c(cc1C#N)c1ccccc1n2C.Cc1ccc2c3c(C#N)cccc3n(C)c2c1.Cc1ccc2c3ccccc3n(C)c2c1C#N.[C-]#[N+]c1cc(C)cc2c1c1ccccc1n2C.[C-]#[N+]c1ccc(C)c2c1c1ccccc1n2C.[C-]#[N+]c1ccc2c3cccc(C)c3n(C)c2c1
InChIInChI=1S/7C15H12N2/c1-10-5-4-6-13-12-8-7-11(16-2)9-14(12)17(3)15(10)13;1-10-8-12(16-2)15-11-6-4-5-7-13(11)17(3)14(15)9-10;1-10-8-9-12(16-2)14-11-6-4-5-7-13(11)17(3)15(10)14;1-10-6-7-12-14(8-10)17(2)13-5-3-4-11(9-16)15(12)13;1-10-7-15-13(8-11(10)9-16)12-5-3-4-6-14(12)17(15)2;1-10-7-11(9-16)15-13(8-10)12-5-3-4-6-14(12)17(15)2;1-10-7-8-12-11-5-3-4-6-14(11)17(2)15(12)13(10)9-16/h3*4-9H,1,3H3;4*3-8H,1-2H3
InChIKeyRIINGROAWWITOR-UHFFFAOYSA-N
MW1541.92 g/mol
LogP26.62
Rot. Bonds

About 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole

2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole (PubChem CID 160634326) has the molecular formula C105H84N14 and a molecular weight of 1541.92 g/mol. Its IUPAC name is 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole.

Molecular Properties

Compound Name2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole
PubChem CID160634326
Molecular FormulaC105H84N14
Molecular Weight1541.92 g/mol
Exact Mass1540.70
IUPAC Name2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole
SMILESCc1cc(C#N)c2c(c1)c1ccccc1n2C.Cc1cc2c(cc1C#N)c1ccccc1n2C.Cc1ccc2c3c(C#N)cccc3n(C)c2c1.Cc1ccc2c3ccccc3n(C)c2c1C#N.[C-]#[N+]c1cc(C)cc2c1c1ccccc1n2C.[C-]#[N+]c1ccc(C)c2c1c1ccccc1n2C.[C-]#[N+]c1ccc2c3cccc(C)c3n(C)c2c1
InChIInChI=1S/7C15H12N2/c1-10-5-4-6-13-12-8-7-11(16-2)9-14(12)17(3)15(10)13;1-10-8-12(16-2)15-11-6-4-5-7-13(11)17(3)14(15)9-10;1-10-8-9-12(16-2)14-11-6-4-5-7-13(11)17(3)15(10)14;1-10-6-7-12-14(8-10)17(2)13-5-3-4-11(9-16)15(12)13;1-10-7-15-13(8-11(10)9-16)12-5-3-4-6-14(12)17(15)2;1-10-7-11(9-16)15-13(8-10)12-5-3-4-6-14(12)17(15)2;1-10-7-8-12-11-5-3-4-6-14(11)17(2)15(12)13(10)9-16/h3*4-9H,1,3H3;4*3-8H,1-2H3
InChIKeyRIINGROAWWITOR-UHFFFAOYSA-N
XLogP26.62
TPSA142.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.92
LogP ≤ 526.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole with MolForge

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Related Compounds

2-isocyano-6,9-dimethylcarbazole
CID 158421593
28-isocyano-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaene-13-carbonitrile
CID 153473713
9-[2-[3-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-4-carbonitrile;2-carbazol-9-yl-6-[3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;2-carbazol-9-yl-6-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile;9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile;2-[3-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
CID 159625240
1,9-dimethylcarbazole;2,9-dimethylcarbazole;3,9-dimethylcarbazole;4,9-dimethylcarbazole;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene
CID 162148469
2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile
CID 140877347
9-methylcarbazole;1-methyl-9-phenylcarbazole;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole;4-methyl-9-phenylcarbazole
CID 157064367
5,9,11-trimethyl-12-(2-methylphenyl)indolo[3,2-c]carbazole
CID 170295105
9-(4-isocyanophenyl)carbazole-4-carbonitrile
CID 164818731
9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile;9-[2-[2-[4-cyano-3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[4-cyano-3-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[4-cyano-3-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 161276657
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 156680410
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373
2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680260

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole?
The IUPAC name of 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole (CID 160634326) is 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole.
What is the SMILES notation for 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole?
The canonical SMILES for 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole is Cc1cc(C#N)c2c(c1)c1ccccc1n2C.Cc1cc2c(cc1C#N)c1ccccc1n2C.Cc1ccc2c3c(C#N)cccc3n(C)c2c1.Cc1ccc2c3ccccc3n(C)c2c1C#N.[C-]#[N+]c1cc(C)cc2c1c1ccccc1n2C.[C-]#[N+]c1ccc(C)c2c1c1ccccc1n2C.[C-]#[N+]c1ccc2c3cccc(C)c3n(C)c2c1.
What is the InChIKey of 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole?
The InChIKey is RIINGROAWWITOR-UHFFFAOYSA-N. The full InChI is InChI=1S/7C15H12N2/c1-10-5-4-6-13-12-8-7-11(16-2)9-14(12)17(3)15(10)13;1-10-8-12(16-2)15-11-6-4-5-7-13(11)17(3)14(15)9-10;1-10-8-9-12(16-2)14-11-6-4-5-7-13(11)17(3)15(10)14;1-10-6-7-12-14(8-10)17(2)13-5-3-4-11(9-16)15(12)13;1-10-7-15-13(8-11(10)9-16)12-5-3-4-6-14(12)17(15)2;1-10-7-11(9-16)15-13(8-10)12-5-3-4-6-14(12)17(15)2;1-10-7-8-12-11-5-3-4-6-14(11)17(2)15(12)13(10)9-16/h3*4-9H,1,3H3;4*3-8H,1-2H3.
What are the key properties of 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole?
2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole has a molecular weight of 1541.92 g/mol, XLogP of 26.62, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethylcarbazole-1-carbonitrile;2,9-dimethylcarbazole-3-carbonitrile;3,9-dimethylcarbazole-1-carbonitrile;7,9-dimethylcarbazole-4-carbonitrile;4-isocyano-1,9-dimethylcarbazole;4-isocyano-2,9-dimethylcarbazole;7-isocyano-1,9-dimethylcarbazole is sourced from PubChem (CID 160634326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).